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NCID-ZINC01640634

 MMsINC code: MMs02282648
Type: Neutral
Formula: C17H20N2O4
SMILES:   O1C(=NC(C)(C)C1=O)C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C17H20N2O4/c1-17(2)15(20)23-14(18-17)13-9-6-10-19(13)16(21)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=47.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -4.06794  SlogP: 2.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100462  Sterimol/B1: 2.17141  Sterimol/B2: 2.79159  Sterimol/B3: 5.10027
  Sterimol/B4: 7.86075  Sterimol/L: 16.2153 
 
 Surface and Volume Properties
  Accessible surface: 584.253  Positive charged surface: 380.964  Negative charged surface: 203.289  Volume: 302.875
  Hydrophobic surface: 458.061  Hydrophilic surface: 126.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.